3-(oxolan-3-yl)-5-(1-phenylcyclopentyl)-1,2,4-oxadiazole

• ChemBase编号: 656994
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: n1c(onc1C1COCC1)C1(c2ccccc2)CCCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C17H20N2O2/c1-2-6-14(7-3-1)17(9-4-5-10-17)16-18-15(19-21-16)13-8-11-20-12-13/h1-3,6-7,13H,4-5,8-12H2
• InChIKey: YMLMNNCBEPONQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(1-phenylcyclopentyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(1-phenylcyclopentyl)-1,2,4-oxadiazole
• 别名: 5-(1-phenylcyclopentyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8463292
• LogD (pH = 7.4): 3.8463292
• Log P: 3.8463292
• 摩尔折射率: 91.4265 cm^3
• 极化性: 30.676178 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.55
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3